3-{[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl}-N-(pyridin-4-ylmethyl)benzamide

• ChemBase编号: 475693
• 分子式: C17H18N6O3S
• 平均质量: 386.42822
• 单一同位素质量: 386.11610947
• SMILES: S(=O)(=O)(NCc1nc([nH]n1)C)c1cc(C(=O)NCc2ccncc2)ccc1
• Canonical SMILES: Cc1[nH]nc(n1)CNS(=O)(=O)c1cccc(c1)C(=O)NCc1ccncc1
• InChI: InChI=1S/C17H18N6O3S/c1-12-21-16(23-22-12)11-20-27(25,26)15-4-2-3-14(9-15)17(24)19-10-13-5-7-18-8-6-13/h2-9,20H,10-11H2,1H3,(H,19,24)(H,21,22,23)
• InChIKey: XVLDURJEMZZKHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl}-N-(pyridin-4-ylmethyl)benzamide
• IUPAC传统名: 3-{[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]sulfamoyl}-N-(pyridin-4-ylmethyl)benzamide
• 别名: 3-({[(5-methyl-1H-1,2,4-triazol-3-yl)methyl]amino}sulfonyl)-N-(pyridin-4-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 8.979244
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.3420539
• LogD (pH = 7.4): 0.4405374
• Log P: 0.4530944
• 摩尔折射率: 100.9689 cm^3
• 极化性: 38.16458 Å^3
• 极化表面积: 129.73 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 0.05
• LOG S: -2.07
• 极化表面积: 129.73 Å^2
• 可自由旋转的化学键: 6